3-amino-4-bromo-N-[(E)-pent-3-enyl]-1-benzothiophene-2-carboxamide

C14H15BrN2OS — CID 114889298

IUPAC3-amino-4-bromo-N-[(E)-pent-3-enyl]-1-benzothiophene-2-carboxamide
SMILESC/C=C/CCNC(=O)c1sc2cccc(Br)c2c1N
InChIInChI=1S/C14H15BrN2OS/c1-2-3-4-8-17-14(18)13-12(16)11-9(15)6-5-7-10(11)19-13/h2-3,5-7H,4,8,16H2,1H3,(H,17,18)/b3-2+
InChIKeyJAXTWCFLZMKRLI-NSCUHMNNSA-N
MW339.26 g/mol
LogP3.94
Rot. Bonds4

About 3-amino-4-bromo-N-[(E)-pent-3-enyl]-1-benzothiophene-2-carboxamide

3-amino-4-bromo-N-[(E)-pent-3-enyl]-1-benzothiophene-2-carboxamide (PubChem CID 114889298) has the molecular formula C14H15BrN2OS and a molecular weight of 339.26 g/mol. Its IUPAC name is 3-amino-4-bromo-N-[(E)-pent-3-enyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-amino-4-bromo-N-[(E)-pent-3-enyl]-1-benzothiophene-2-carboxamide
PubChem CID114889298
Molecular FormulaC14H15BrN2OS
Molecular Weight339.26 g/mol
Exact Mass338.01
IUPAC Name3-amino-4-bromo-N-[(E)-pent-3-enyl]-1-benzothiophene-2-carboxamide
SMILESC/C=C/CCNC(=O)c1sc2cccc(Br)c2c1N
InChIInChI=1S/C14H15BrN2OS/c1-2-3-4-8-17-14(18)13-12(16)11-9(15)6-5-7-10(11)19-13/h2-3,5-7H,4,8,16H2,1H3,(H,17,18)/b3-2+
InChIKeyJAXTWCFLZMKRLI-NSCUHMNNSA-N
XLogP3.94
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.26
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-amino-4-bromo-N-hexyl-1-benzothiophene-2-carboxamide
CID 114889180
3-amino-4-bromo-N-(3-ethoxypropyl)-1-benzothiophene-2-carboxamide
CID 114888910
3-amino-4-bromo-N-(cyclopropylmethyl)-1-benzothiophene-2-carboxamide
CID 114888877
3-amino-4-bromo-N-[(5-bromothiophen-2-yl)methyl]-1-benzothiophene-2-carboxamide
CID 114889183
3-amino-4-bromo-N-(2-methylsulfinylpropyl)-1-benzothiophene-2-carboxamide
CID 114889320
3-amino-4-bromo-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-1-benzothiophene-2-carboxamide
CID 106410244
3-amino-N-[(E)-pent-3-enyl]thieno[2,3-c]pyridine-2-carboxamide
CID 113466186
3-amino-4-bromo-N-[(3-hydroxycyclobutyl)methyl]-1-benzothiophene-2-carboxamide
CID 114889212
3-amino-4-bromo-N-(thian-4-ylmethyl)-1-benzothiophene-2-carboxamide
CID 114889327
3-amino-4-bromo-N-(1-hydroxy-3-methylbutan-2-yl)-1-benzothiophene-2-carboxamide
CID 114889220
3-amino-4-bromo-N-[(2-methyloxolan-2-yl)methyl]-1-benzothiophene-2-carboxamide
CID 114889230
3-amino-4-bromo-N-[1-(methylamino)-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide
CID 114889047

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-bromo-N-[(E)-pent-3-enyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-amino-4-bromo-N-[(E)-pent-3-enyl]-1-benzothiophene-2-carboxamide (CID 114889298) is 3-amino-4-bromo-N-[(E)-pent-3-enyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-amino-4-bromo-N-[(E)-pent-3-enyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-amino-4-bromo-N-[(E)-pent-3-enyl]-1-benzothiophene-2-carboxamide is C/C=C/CCNC(=O)c1sc2cccc(Br)c2c1N.
What is the InChIKey of 3-amino-4-bromo-N-[(E)-pent-3-enyl]-1-benzothiophene-2-carboxamide?
The InChIKey is JAXTWCFLZMKRLI-NSCUHMNNSA-N. The full InChI is InChI=1S/C14H15BrN2OS/c1-2-3-4-8-17-14(18)13-12(16)11-9(15)6-5-7-10(11)19-13/h2-3,5-7H,4,8,16H2,1H3,(H,17,18)/b3-2+.
What are the key properties of 3-amino-4-bromo-N-[(E)-pent-3-enyl]-1-benzothiophene-2-carboxamide?
3-amino-4-bromo-N-[(E)-pent-3-enyl]-1-benzothiophene-2-carboxamide has a molecular weight of 339.26 g/mol, XLogP of 3.94, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-bromo-N-[(E)-pent-3-enyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 114889298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).